# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 01:48:11 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 E2M  E2M  'cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid'  ligand  70  42  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E2M
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 E2M  O1    O  O2     0  -0.454   2.4524   0.1966  -1.5071
 E2M  C2    C  CR6    0  -0.205   0.2057   2.5968   0.0275
 E2M  C3    C  CR6    0  -0.140   0.6407   2.4308  -1.2931
 E2M  C4    C  CR6    0  -0.302   2.6808   1.9132  -3.0680
 E2M  C5    C  CR6    0   0.474   2.8295   0.5551  -2.7361
 E2M  C6    C  CH2    0  -0.159   2.2533  -1.1794  -1.2027
 E2M  F6    F  F      0  -0.306   1.9653   3.2002   1.5179
 E2M  F1    F  F      0  -0.303   1.3087   4.6652   0.0932
 E2M  F2    F  F      0  -0.304   0.0696   4.2141   1.7558
 E2M  C17   C  CR16   0  -0.209   3.0359   2.3638  -4.3325
 E2M  C16   C  CR16   0  -0.256   3.5483   1.4861  -5.2783
 E2M  C15   C  CR16   0  -0.219   3.6873   0.1465  -4.9519
 E2M  C14   C  CR16   0  -0.359   3.3274  -0.3234  -3.6948
 E2M  C7    C  CH1    0  -0.281   1.4154  -1.2725   0.0632
 E2M  C12   C  CH2    0  -0.431   1.1327  -2.7377   0.4061
 E2M  C11   C  CH2    0  -0.412   2.3520  -3.4721   0.9594
 E2M  C10   C  CH1    0  -0.382   2.9488  -2.7510   2.1655
 E2M  C13   C  C      0   0.411   4.1468  -3.5014   2.7881
 E2M  O3    O  OC    -1  -0.624   4.9896  -2.8167   3.4043
 E2M  O2    O  O      0  -0.566   4.1706  -4.7429   2.6592
 E2M  C9    C  CH2    0  -0.413   3.2688  -1.3011   1.8094
 E2M  C8    C  CH2    0  -0.434   2.0461  -0.5696   1.2654
 E2M  C18   C  CR16   0  -0.181  -0.1257   1.6704  -2.1672
 E2M  C19   C  CR16   0  -0.264  -1.2563   1.0279  -1.7265
 E2M  C20   C  CR6    0   0.083  -1.6281   1.0517  -0.3829
 E2M  C28   C  CR6    0  -0.249  -0.8753   1.8339   0.5020
 E2M  C29   C  CT     0   1.074  -1.1986   1.7286   1.9794
 E2M  F5    F  F      0  -0.310  -2.1460   2.5917   2.3600
 E2M  F4    F  F      0  -0.298  -1.6428   0.5051   2.2864
 E2M  F3    F  F      0  -0.305  -0.1329   1.9145   2.7609
 E2M  C21   C  C1     0  -0.222  -2.8017   0.2538   0.0093
 E2M  C22   C  C1     0  -0.379  -2.9698  -1.0007  -0.4059
 E2M  C23   C  C      0   0.559  -4.1973  -1.7598  -0.0513
 E2M  O5    O  O      0  -0.444  -5.2490  -1.1714   0.1729
 E2M  N     N  NT     0  -0.485  -4.0956  -3.1071  -0.0197
 E2M  C27   C  CH2    0  -0.325  -5.2606  -3.9377   0.2347
 E2M  C26   C  CH2    0  -0.167  -5.0780  -4.7076   1.5311
 E2M  O4    O  O2     0  -0.458  -3.8873  -5.4651   1.5117
 E2M  C25   C  CH2    0  -0.155  -2.7601  -4.6471   1.3075
 E2M  C24   C  CH2    0  -0.324  -2.8572  -3.8672   0.0033
 E2M  H6    H  HCH2   0   0.214   1.7187  -1.6682  -2.0249
 E2M  H6A   H  HCH2   0   0.220   3.2224  -1.6787  -1.0967
 E2M  H17   H  HCR6   0   0.256   2.9044   3.4104  -4.5764
 E2M  H16   H  HCR6   0   0.242   3.8254   1.8466  -6.2593
 E2M  H15   H  HCR6   0   0.246   4.0778  -0.5518  -5.6807
 E2M  H14   H  HCR6   0   0.263   3.4527  -1.3735  -3.4679
 E2M  H7    H  HCH1   0   0.236   0.4598  -0.7855  -0.1616
 E2M  H12   H  HCH2   0   0.212   0.3371  -2.7610   1.1594
 E2M  H12A  H  HCH2   0   0.203   0.7366  -3.2633  -0.4692
 E2M  H11   H  HCH2   0   0.239   2.0692  -4.4888   1.2331
 E2M  H11A  H  HCH2   0   0.196   3.1164  -3.5708   0.1798
 E2M  H10   H  HCH1   0   0.202   2.1695  -2.7269   2.9451
 E2M  H9    H  HCH2   0   0.226   3.6445  -0.7751   2.6873
 E2M  H9A   H  HCH2   0   0.195   4.0797  -1.2749   1.0714
 E2M  H8    H  HCH2   0   0.236   2.2951   0.4637   1.0158
 E2M  H8A   H  HCH2   0   0.211   1.2887  -0.5142   2.0547
 E2M  H18   H  HCR6   0   0.274   0.1624   1.5836  -3.2061
 E2M  H19   H  HCR6   0   0.253  -1.8604   0.4761  -2.4337
 E2M  H21   H  H      0   0.283  -3.5582   0.7147   0.6346
 E2M  H22   H  H      0   0.245  -2.2077  -1.4719  -1.0145
 E2M  H27   H  HCH2   0   0.277  -6.1539  -3.3207   0.2839
 E2M  H27A  H  HCH2   0   0.232  -5.3764  -4.6378  -0.5992
 E2M  H26   H  HCH2   0   0.204  -5.0783  -4.0073   2.3779
 E2M  H26A  H  HCH2   0   0.228  -5.9056  -5.4046   1.6685
 E2M  H25   H  HCH2   0   0.197  -2.6386  -3.9392   2.1402
 E2M  H25A  H  HCH2   0   0.233  -1.8825  -5.2948   1.2828
 E2M  H24   H  HCH2   0   0.234  -2.8336  -4.5514  -0.8498
 E2M  H24A  H  HCH2   0   0.250  -1.9895  -3.2167  -0.0711
 E2M  S     S  S2     0   0.145   2.1831   3.1044  -1.8658
 E2M  C1    C  CT     0   1.076   0.8916   3.6532   0.8672

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 E2M  C6   O1    single    1.423  0.020  1.423
 E2M  O1   C5    single    1.335  0.020  1.335
 E2M  F2   C1    single    1.334  0.020  1.334
 E2M  C2   C1    single    1.514  0.020  1.514
 E2M  F6   C1    single    1.335  0.020  1.335
 E2M  C1   F1    single    1.341  0.020  1.341
 E2M  C28  C2    aromatic  1.406  0.020  1.406
 E2M  C2   C3    aromatic  1.400  0.020  1.400
 E2M  C18  C3    aromatic  1.389  0.020  1.389
 E2M  C3   S     single    1.778  0.020  1.778
 E2M  C5   C4    aromatic  1.406  0.020  1.406
 E2M  S    C4    single    1.764  0.020  1.764
 E2M  C4   C17   aromatic  1.389  0.020  1.389
 E2M  C5   C14   aromatic  1.392  0.020  1.392
 E2M  C7   C6    single    1.521  0.020  1.521
 E2M  C6   H6    single    0.970  0.020  1.090
 E2M  C6   H6A   single    0.970  0.020  1.090
 E2M  C17  C16   aromatic  1.388  0.020  1.388
 E2M  C17  H17   single    0.930  0.020  1.080
 E2M  C15  C16   aromatic  1.386  0.020  1.386
 E2M  C16  H16   single    0.930  0.020  1.080
 E2M  C14  C15   aromatic  1.389  0.020  1.389
 E2M  C15  H15   single    0.930  0.020  1.080
 E2M  C14  H14   single    0.930  0.020  1.080
 E2M  C12  C7    single    1.531  0.020  1.531
 E2M  C8   C7    single    1.529  0.020  1.529
 E2M  C7   H7    single    0.970  0.020  1.090
 E2M  C11  C12   single    1.527  0.020  1.527
 E2M  C12  H12   single    0.970  0.020  1.090
 E2M  C12  H12A  single    0.970  0.020  1.090
 E2M  C10  C11   single    1.527  0.020  1.527
 E2M  C11  H11   single    0.970  0.020  1.090
 E2M  C11  H11A  single    0.970  0.020  1.090
 E2M  C13  C10   single    1.545  0.020  1.545
 E2M  C10  C9    single    1.527  0.020  1.527
 E2M  C10  H10   single    0.970  0.020  1.090
 E2M  O2   C13   deloc     1.248  0.020  1.248
 E2M  C13  O3    deloc     1.249  0.020  1.249
 E2M  C9   C8    single    1.525  0.020  1.525
 E2M  C9   H9    single    0.970  0.020  1.090
 E2M  C9   H9A   single    0.970  0.020  1.090
 E2M  C8   H8    single    0.970  0.020  1.090
 E2M  C8   H8A   single    0.970  0.020  1.090
 E2M  C19  C18   aromatic  1.373  0.020  1.373
 E2M  C18  H18   single    0.930  0.020  1.080
 E2M  C20  C19   aromatic  1.394  0.020  1.394
 E2M  C19  H19   single    0.930  0.020  1.080
 E2M  C21  C20   single    1.472  0.020  1.472
 E2M  C20  C28   aromatic  1.401  0.020  1.401
 E2M  C29  C28   single    1.516  0.020  1.516
 E2M  F5   C29   single    1.337  0.020  1.337
 E2M  F3   C29   single    1.335  0.020  1.335
 E2M  C29  F4    single    1.337  0.020  1.337
 E2M  C22  C21   double    1.332  0.020  1.332
 E2M  C21  H21   single    0.930  0.020  1.080
 E2M  C23  C22   single    1.486  0.020  1.486
 E2M  C22  H22   single    0.930  0.020  1.080
 E2M  O5   C23   double    1.226  0.020  1.226
 E2M  N    C23   single    1.351  0.020  1.351
 E2M  C27  N     single    1.453  0.020  1.453
 E2M  N    C24   single    1.453  0.020  1.453
 E2M  C27  C26   single    1.519  0.020  1.519
 E2M  C27  H27   single    0.970  0.020  1.090
 E2M  C27  H27A  single    0.970  0.020  1.090
 E2M  C26  O4    single    1.411  0.020  1.411
 E2M  C26  H26   single    0.970  0.020  1.090
 E2M  C26  H26A  single    0.970  0.020  1.090
 E2M  O4   C25   single    1.408  0.020  1.408
 E2M  C24  C25   single    1.523  0.020  1.523
 E2M  C25  H25   single    0.970  0.020  1.090
 E2M  C25  H25A  single    0.970  0.020  1.090
 E2M  C24  H24   single    0.970  0.020  1.090
 E2M  C24  H24A  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 E2M  C6    O1   C5   119.74  3.000
 E2M  C28   C2   C3   119.53  3.000
 E2M  C3    C2   C1   117.72  3.000
 E2M  C28   C2   C1   122.68  3.000
 E2M  C18   C3   S    118.91  3.000
 E2M  S     C3   C2   121.90  3.000
 E2M  C18   C3   C2   119.14  3.000
 E2M  C17   C4   S    118.27  3.000
 E2M  C17   C4   C5   120.09  3.000
 E2M  S     C4   C5   121.41  3.000
 E2M  C14   C5   C4   118.99  3.000
 E2M  C14   C5   O1   124.45  3.000
 E2M  C4    C5   O1   116.55  3.000
 E2M  H6A   C6   H6   107.52  3.000
 E2M  H6A   C6   C7   112.27  3.000
 E2M  H6    C6   C7   109.18  3.000
 E2M  H6A   C6   O1   109.73  3.000
 E2M  H6    C6   O1   109.81  3.000
 E2M  C7    C6   O1   108.31  3.000
 E2M  H17   C17  C16  120.16  3.000
 E2M  H17   C17  C4   119.20  3.000
 E2M  C16   C17  C4   120.64  3.000
 E2M  H16   C16  C15  120.68  3.000
 E2M  H16   C16  C17  120.13  3.000
 E2M  C15   C16  C17  119.19  3.000
 E2M  H15   C15  C14  118.98  3.000
 E2M  H15   C15  C16  120.09  3.000
 E2M  C14   C15  C16  120.93  3.000
 E2M  H14   C14  C15  119.22  3.000
 E2M  H14   C14  C5   120.63  3.000
 E2M  C15   C14  C5   120.15  3.000
 E2M  H7    C7   C8   108.47  3.000
 E2M  H7    C7   C12  108.07  3.000
 E2M  C8    C7   C12  109.88  3.000
 E2M  H7    C7   C6   106.41  3.000
 E2M  C8    C7   C6   113.52  3.000
 E2M  C12   C7   C6   110.28  3.000
 E2M  H12A  C12  H12  106.06  3.000
 E2M  H12A  C12  C11  110.34  3.000
 E2M  H12   C12  C11  108.68  3.000
 E2M  H12A  C12  C7   110.31  3.000
 E2M  H12   C12  C7   107.96  3.000
 E2M  C11   C12  C7   113.20  3.000
 E2M  H11A  C11  H11  105.99  3.000
 E2M  H11A  C11  C10  109.37  3.000
 E2M  H11   C11  C10  110.09  3.000
 E2M  H11A  C11  C12  110.02  3.000
 E2M  H11   C11  C12  109.41  3.000
 E2M  C10   C11  C12  111.79  3.000
 E2M  H10   C10  C9   106.99  3.000
 E2M  H10   C10  C13  105.89  3.000
 E2M  C9    C10  C13  113.13  3.000
 E2M  H10   C10  C11  107.01  3.000
 E2M  C9    C10  C11  110.25  3.000
 E2M  C13   C10  C11  113.09  3.000
 E2M  O2    C13  O3   125.69  3.000
 E2M  O3    C13  C10  117.14  3.000
 E2M  O2    C13  C10  117.15  3.000
 E2M  H9A   C9   H9   106.00  3.000
 E2M  H9A   C9   C8   109.95  3.000
 E2M  H9    C9   C8   109.39  3.000
 E2M  H9A   C9   C10  109.55  3.000
 E2M  H9    C9   C10  110.04  3.000
 E2M  C8    C9   C10  111.75  3.000
 E2M  H8A   C8   H8   105.93  3.000
 E2M  H8A   C8   C9   108.76  3.000
 E2M  H8    C8   C9   110.65  3.000
 E2M  H8A   C8   C7   107.74  3.000
 E2M  H8    C8   C7   110.45  3.000
 E2M  C9    C8   C7   113.00  3.000
 E2M  H18   C18  C19  119.34  3.000
 E2M  H18   C18  C3   120.09  3.000
 E2M  C19   C18  C3   120.57  3.000
 E2M  H19   C19  C20  119.33  3.000
 E2M  H19   C19  C18  119.27  3.000
 E2M  C20   C19  C18  121.39  3.000
 E2M  C21   C20  C28  124.24  3.000
 E2M  C28   C20  C19  118.37  3.000
 E2M  C21   C20  C19  117.39  3.000
 E2M  C29   C28  C20  117.54  3.000
 E2M  C29   C28  C2   122.05  3.000
 E2M  C20   C28  C2   120.21  3.000
 E2M  F3    C29  F4   104.96  3.000
 E2M  F4    C29  F5   106.85  3.000
 E2M  F3    C29  F5   108.01  3.000
 E2M  F4    C29  C28  110.98  3.000
 E2M  F3    C29  C28  113.00  3.000
 E2M  F5    C29  C28  112.57  3.000
 E2M  H21   C21  C22  119.47  3.000
 E2M  H21   C21  C20  118.65  3.000
 E2M  C22   C21  C20  121.86  3.000
 E2M  H22   C22  C23  119.54  3.000
 E2M  H22   C22  C21  119.74  3.000
 E2M  C23   C22  C21  120.72  3.000
 E2M  N     C23  O5   122.60  3.000
 E2M  N     C23  C22  116.91  3.000
 E2M  O5    C23  C22  120.47  3.000
 E2M  C24   N    C27  112.43  3.000
 E2M  C24   N    C23  125.86  3.000
 E2M  C27   N    C23  120.90  3.000
 E2M  H27A  C27  H27  108.09  3.000
 E2M  H27A  C27  C26  109.79  3.000
 E2M  H27   C27  C26  110.36  3.000
 E2M  H27A  C27  N    108.48  3.000
 E2M  H27   C27  N    110.03  3.000
 E2M  C26   C27  N    110.04  3.000
 E2M  H26A  C26  H26  108.05  3.000
 E2M  H26A  C26  O4   107.39  3.000
 E2M  H26   C26  O4   110.66  3.000
 E2M  H26A  C26  C27  109.89  3.000
 E2M  H26   C26  C27  109.55  3.000
 E2M  O4    C26  C27  111.21  3.000
 E2M  C25   O4   C26  111.45  3.000
 E2M  H25A  C25  H25  108.09  3.000
 E2M  H25A  C25  C24  109.63  3.000
 E2M  H25   C25  C24  109.02  3.000
 E2M  H25A  C25  O4   107.60  3.000
 E2M  H25   C25  O4   110.65  3.000
 E2M  C24   C25  O4   111.77  3.000
 E2M  H24A  C24  H24  107.68  3.000
 E2M  H24A  C24  C25  108.31  3.000
 E2M  H24   C24  C25  110.26  3.000
 E2M  H24A  C24  N    111.48  3.000
 E2M  H24   C24  N    109.46  3.000
 E2M  C25   C24  N    109.62  3.000
 E2M  C4    S    C3   102.03  3.000
 E2M  F2    C1   F1   105.00  3.000
 E2M  F1    C1   F6   106.70  3.000
 E2M  F2    C1   F6   108.28  3.000
 E2M  F1    C1   C2   110.34  3.000
 E2M  F6    C1   C2   113.46  3.000
 E2M  F2    C1   C2   112.56  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 E2M  CONST_01  C19  C20  C28  C2      0.00   0.0  0
 E2M  CONST_02  C19  C18  C3   C2      0.00   0.0  0
 E2M  CONST_03  C20  C28  C2   C3      0.00   0.0  0
 E2M  CONST_04  C20  C19  C18  C3      0.00   0.0  0
 E2M  CONST_05  C15  C14  C5   C4      0.00   0.0  0
 E2M  CONST_06  C15  C16  C17  C4      0.00   0.0  0
 E2M  CONST_07  C16  C17  C4   C5      0.00   0.0  0
 E2M  CONST_08  C16  C15  C14  C5      0.00   0.0  0
 E2M  CONST_09  C14  C5   C4   C17     0.00   0.0  0
 E2M  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 E2M  CONST_11  C28  C2   C3   C18     0.00   0.0  0
 E2M  CONST_12  C28  C20  C19  C18     0.00   0.0  0
 E2M  CONST_13  C17  C4   C5   O1    180.00   0.0  0
 E2M  CONST_14  C15  C14  C5   O1    180.00   0.0  0
 E2M  CONST_15  C20  C28  C2   C1    180.00   0.0  0
 E2M  CONST_16  C18  C3   C2   C1    180.00   0.0  0
 E2M  CONST_17  C21  C20  C28  C2    180.00   0.0  0
 E2M  CONST_18  C29  C28  C2   C3    180.00   0.0  0
 E2M  CONST_19  C28  C2   C3   S     180.00   0.0  0
 E2M  CONST_20  C19  C18  C3   S     180.00   0.0  0
 E2M  CONST_21  C14  C5   C4   S     180.00   0.0  0
 E2M  CONST_22  C16  C17  C4   S     180.00   0.0  0
 E2M  CONST_23  C21  C20  C19  C18   180.00   0.0  0
 E2M  CONST_24  C29  C28  C20  C19   180.00   0.0  0
 E2M  CONST_25  H18  C18  C3   C2    180.00   0.0  0
 E2M  CONST_26  H19  C19  C18  C3    180.00   0.0  0
 E2M  CONST_27  H14  C14  C5   C4    180.00   0.0  0
 E2M  CONST_28  H16  C16  C17  C4    180.00   0.0  0
 E2M  CONST_29  H17  C17  C4   C5    180.00   0.0  0
 E2M  CONST_30  H15  C15  C14  C5    180.00   0.0  0
 E2M  CONST_31  C27  N    C23  C22   180.00   0.0  0
 E2M  CONST_32  C24  N    C23  C22     0.00   0.0  0
 E2M  CONST_33  C27  N    C23  O5      0.00   0.0  0
 E2M  CONST_34  C24  N    C23  O5    180.00   0.0  0
 E2M  Var_01    C10  C11  C12  C7     54.67  30.0  1
 E2M  Var_02    C10  C9   C8   C7    -55.48  30.0  1
 E2M  Var_03    O4   C26  C27  N     -55.50  30.0  1
 E2M  Var_04    O4   C25  C24  N      55.08  30.0  1
 E2M  Var_05    C25  C24  N    C27   -53.36  30.0  1
 E2M  Var_06    C24  N    C27  C26    53.88  30.0  1
 E2M  Var_07    C24  C25  O4   C26   -58.43  30.0  1
 E2M  Var_08    C5   C4   S    C3    -56.64  30.0  2
 E2M  Var_09    C18  C3   S    C4    -29.72  30.0  2
 E2M  Var_10    F5   C29  C28  C2     96.39  30.0  3
 E2M  Var_11    F2   C1   C2   C3    147.69  30.0  2
 E2M  Var_12    C7   C6   O1   C5   -161.72  30.0  1
 E2M  Var_13    C14  C5   O1   C6    -14.45  30.0  2
 E2M  Var_14    C22  C21  C20  C19    45.80  30.0  3
 E2M  Var_15    C23  C22  C21  C20  -176.87   0.0  2
 E2M  Var_16    N    C23  C22  C21  -154.31  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E2M  chir_01  C7   C6  C12  C8   negativ
 E2M  chir_02  C10  C9  C13  C11  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 E2M  plan-1  O1   0.020
 E2M  plan-1  C4   0.020
 E2M  plan-1  C5   0.020
 E2M  plan-1  C17  0.020
 E2M  plan-1  C16  0.020
 E2M  plan-1  C15  0.020
 E2M  plan-1  C14  0.020
 E2M  plan-1  H17  0.020
 E2M  plan-1  H16  0.020
 E2M  plan-1  H15  0.020
 E2M  plan-1  H14  0.020
 E2M  plan-1  S    0.020
 E2M  plan-2  C2   0.020
 E2M  plan-2  C3   0.020
 E2M  plan-2  C18  0.020
 E2M  plan-2  C19  0.020
 E2M  plan-2  C20  0.020
 E2M  plan-2  C28  0.020
 E2M  plan-2  C29  0.020
 E2M  plan-2  C21  0.020
 E2M  plan-2  H18  0.020
 E2M  plan-2  H19  0.020
 E2M  plan-2  S    0.020
 E2M  plan-2  C1   0.020
 E2M  plan-3  C22  0.020
 E2M  plan-3  C23  0.020
 E2M  plan-3  O5   0.020
 E2M  plan-3  N    0.020
 E2M  plan-3  C27  0.020
 E2M  plan-3  C24  0.020
 E2M  plan-4  C10  0.020
 E2M  plan-4  C13  0.020
 E2M  plan-4  O3   0.020
 E2M  plan-4  O2   0.020
 E2M  plan-5  C20  0.020
 E2M  plan-5  C21  0.020
 E2M  plan-5  C22  0.020
 E2M  plan-5  C23  0.020
 E2M  plan-5  H21  0.020
 E2M  plan-5  H22  0.020

